#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 17/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-17
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094109
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.100.094109

loop_
_citation_author_name
"R. Jana"
"D. Sheptyakov"
"X. Ma"
"J.A. Alonso"
"M. Pi"
"A. Munoz"
"Z. Liu"
"L. Zhao"
"N. Su"
"S. Jin"
"X. Ma"
"K. Sun"
"D. Chen"
"S. Dong"
"Y. Chai"
"S. Li"
"J. Cheng"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  94
_experiment_temperature  95

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3-  2  2  special  primary  4  .
mGM1-  1  1    .      secondary 2  no

_exptl_crystal_magnetic_properties_details
;
NPD
At about 77K, within the magnetic phase, a structural phase transition takes place and the crystal structure distorts into space group C2/c. However, the MSG of the magnetic structure is C2/c'. Therefore the effective space group of the crystal structure in the magnetic phase above the structural transition is already C2/c.
The same reference reports the magnetic structure at 10K (see #0.442), below the structural transition, and it has the same MSG C2/c' as this one. The structural transition would then be isosymmetrical, without symmetry break.
The reported transition temperature T_N (94K) is inconsistent with the temperature assigned to this reported magnetic structure (95K)
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary
A secondary irrep component is possible. It corresponds to the symmetry-allowed but null mz moment components at both Fe sites.
;

_parent_space_group.name_H-M_alt  'P -3 c 1'
_parent_space_group.IT_number                       165
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2a+b,b,c;0,0,0'



_space_group_magn.number_BNS  15.88
_space_group_magn.name_BNS  "C 2/c'"
_cell_length_a             5.21680
_cell_length_b             5.21680
_cell_length_c             14.17740
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-x+y,-z+1/2,+1
3 -x,-y,-z,-1
4 x,x-y,z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb1 Nb 0.00000 0.00000 0.14260
Fe1 Fe 0.33333 0.66667 0.01400
Fe2 Fe 0.33333 0.66667 0.30650
O1_1 O 0.33990 0.31750 0.08340
O1_2 O  0.68250 0.02240 0.08340
O1_3 O  0.97760 0.66010 0.08340
O2_1 O 0.28320 0.00000 0.25000
O2_2 O  0.00000 0.28320 0.25000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Fe1 2.42 1.21 0.00000 mx,my,mz 2.1(1)
Fe2 2.42 1.21 0.00000 mx,my,mz 2.1

